2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole

C11H9Cl3N2O3 — CID 58757884

IUPAC2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole
SMILESCOCOc1ccc(-c2nnc(C(Cl)(Cl)Cl)o2)cc1
InChIInChI=1S/C11H9Cl3N2O3/c1-17-6-18-8-4-2-7(3-5-8)9-15-16-10(19-9)11(12,13)14/h2-5H,6H2,1H3
InChIKeyWTUUKUUWBWEEKN-UHFFFAOYSA-N
MW323.56 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole

2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole (PubChem CID 58757884) has the molecular formula C11H9Cl3N2O3 and a molecular weight of 323.56 g/mol. Its IUPAC name is 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole
PubChem CID58757884
Molecular FormulaC11H9Cl3N2O3
Molecular Weight323.56 g/mol
Exact Mass321.97
IUPAC Name2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole
SMILESCOCOc1ccc(-c2nnc(C(Cl)(Cl)Cl)o2)cc1
InChIInChI=1S/C11H9Cl3N2O3/c1-17-6-18-8-4-2-7(3-5-8)9-15-16-10(19-9)11(12,13)14/h2-5H,6H2,1H3
InChIKeyWTUUKUUWBWEEKN-UHFFFAOYSA-N
XLogP3.55
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole (CID 58757884) is 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole is COCOc1ccc(-c2nnc(C(Cl)(Cl)Cl)o2)cc1.
What is the InChIKey of 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole?
The InChIKey is WTUUKUUWBWEEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2O3/c1-17-6-18-8-4-2-7(3-5-8)9-15-16-10(19-9)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole?
2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole has a molecular weight of 323.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethoxy)phenyl]-5-(trichloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 58757884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).